155804785 -OEChem-04032312373D 48 51 0 1 0 0 0 0 0999 V2000 1.4190 0.4108 0.3325 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 -2.7843 -0.1946 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8344 -1.8248 0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 0.6603 -1.4474 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -0.0172 0.6684 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 -1.2570 0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8390 2.2949 -0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -1.6135 -0.9981 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2417 -1.4733 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -1.6385 0.3683 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4665 -0.3290 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 -2.8056 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 -3.2960 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -3.4121 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3736 1.6785 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 1.2315 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 -0.7677 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 2.9143 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 2.0530 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4416 3.7193 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 3.2981 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 -0.5175 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4774 -1.1799 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2264 0.8741 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6654 -0.4507 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 1.6033 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6339 0.9409 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8508 1.6881 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0894 -1.7968 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -2.2529 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 -0.5170 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 -0.7327 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -3.2482 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 -4.1440 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -2.7657 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 -2.7419 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -4.3164 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0095 -3.6879 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 0.6471 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8452 3.2390 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 1.7348 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8497 4.6910 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 3.9459 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 -2.2662 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5159 -2.2640 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 1.4573 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6082 -0.9813 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 2.6879 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 44 1 0 0 0 0 7 28 3 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 M END > DBMET03658 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TYBYEUBYYCLFNN-VQIMIIECSA-N/SDF?record_type=3d > CN1C=C[C@H](C[C@@H]1C1=NC2=CC=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N > InChI=1S/C21H20N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-11,16,19H,12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1 > TYBYEUBYYCLFNN-VQIMIIECSA-N > C21H20N6O > 372.432 > 372.169859288 > 4 > 48 > 0.17048461780460833 > 40.291122235838785 > 1 > 3 > 0 > 1 > 1-[(2R,4S)-2-(1H-1,3-benzodiazol-2-yl)-1-methyl-1,2,3,4-tetrahydropyridin-4-yl]-3-(4-cyanophenyl)urea > 2.5205235816666667 > 0 > 0 > 4 > 0 > 13.237363304318698 > 11.385825698181819 > 6.331936141277364 > 96.83999999999999 > 108.24520000000003 > 3 > 1 > 4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile > 0 $$$$